[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C32H28Cl2F3N5O3 — CID 118005475

IUPAC[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(C)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C32H28Cl2F3N5O3/c1-18(2)44-23-15-42(16-23)30-29(45-22-8-6-21(33)7-9-22)28(34)24-12-19(4-10-25(24)40-30)31(43,27-14-38-17-41(27)3)20-5-11-26(39-13-20)32(35,36)37/h4-14,17-18,23,43H,15-16H2,1-3H3
InChIKeyRDFSEZQPTWCKDI-UHFFFAOYSA-N
MW658.51 g/mol
LogP7.38
Rot. Bonds8

About [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118005475) has the molecular formula C32H28Cl2F3N5O3 and a molecular weight of 658.51 g/mol. Its IUPAC name is [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118005475
Molecular FormulaC32H28Cl2F3N5O3
Molecular Weight658.51 g/mol
Exact Mass657.15
IUPAC Name[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(C)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C32H28Cl2F3N5O3/c1-18(2)44-23-15-42(16-23)30-29(45-22-8-6-21(33)7-9-22)28(34)24-12-19(4-10-25(24)40-30)31(43,27-14-38-17-41(27)3)20-5-11-26(39-13-20)32(35,36)37/h4-14,17-18,23,43H,15-16H2,1-3H3
InChIKeyRDFSEZQPTWCKDI-UHFFFAOYSA-N
XLogP7.38
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.51
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118005475) is [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CC(C)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1.
What is the InChIKey of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is RDFSEZQPTWCKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N5O3/c1-18(2)44-23-15-42(16-23)30-29(45-22-8-6-21(33)7-9-22)28(34)24-12-19(4-10-25(24)40-30)31(43,27-14-38-17-41(27)3)20-5-11-26(39-13-20)32(35,36)37/h4-14,17-18,23,43H,15-16H2,1-3H3.
What are the key properties of [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 658.51 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118005475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).